1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C10H8N4O3S — CID 2877351

IUPAC1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H8N4O3S/c15-9(5-18-10-11-6-12-13-10)7-2-1-3-8(4-7)14(16)17/h1-4,6H,5H2,(H,11,12,13)
InChIKeyNEODFQWDNHLXRI-UHFFFAOYSA-N
MW264.27 g/mol
LogP1.69
Rot. Bonds5

About 1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 2877351) has the molecular formula C10H8N4O3S and a molecular weight of 264.27 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID2877351
Molecular FormulaC10H8N4O3S
Molecular Weight264.27 g/mol
Exact Mass264.03
IUPAC Name1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H8N4O3S/c15-9(5-18-10-11-6-12-13-10)7-2-1-3-8(4-7)14(16)17/h1-4,6H,5H2,(H,11,12,13)
InChIKeyNEODFQWDNHLXRI-UHFFFAOYSA-N
XLogP1.69
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 2877351) is 1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is O=C(CSc1ncn[nH]1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is NEODFQWDNHLXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O3S/c15-9(5-18-10-11-6-12-13-10)7-2-1-3-8(4-7)14(16)17/h1-4,6H,5H2,(H,11,12,13).
What are the key properties of 1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 264.27 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 2877351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).